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Metabolite collision cross section prediction without energy-minimized structures

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Abstract

Matching experimental ion mobility-mass spectrometry data to computationally-generated collision cross section (CCS) values enables more confident metabolite identifications. Here, we show for the first time that accurately predicting CCS values with simple models for the largest library of metabolite cross sections is indeed possible, achieving a root mean square error of 7.0 Å2 (median error of ∼2%) using linear methods accesible to most researchers. A comparison on the performance of 2D vs. 3D molecular descriptors for the purposes of CCS prediction is also presented for the first time, enabling CCS prediction without a priori knowledge of the metabolite's energy-minimized structure.

Graphical abstract: Metabolite collision cross section prediction without energy-minimized structures

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Article information


Submitted
29 Jan 2020
Accepted
18 Jun 2020
First published
22 Jun 2020

Analyst, 2020, Advance Article
Article type
Communication

Metabolite collision cross section prediction without energy-minimized structures

M. T. Soper-Hopper, J. Vandegrift, E. S. Baker and F. M. Fernández, Analyst, 2020, Advance Article , DOI: 10.1039/D0AN00198H

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